9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid

C25H34N2O7 — CID 176667070

About 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid

9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid (PubChem CID 176667070) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid.

Molecular Properties

• Compound Name: 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid
• PubChem CID: 176667070
• Molecular Formula: C25H34N2O7
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.24
• IUPAC Name: 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid
• SMILES: COCCCOC1=C(OC)N(C)C2C(=C1)OC(C(C)(C)C)c1cc(C(=O)O)c(=O)n(C3CC3)c12
• InChI: InChI=1S/C25H34N2O7/c1-25(2,3)21-15-12-16(24(29)30)22(28)27(14-8-9-14)19(15)20-17(34-21)13-18(23(32-6)26(20)4)33-11-7-10-31-5/h12-14,20-21H,7-11H2,1-6H3,(H,29,30)
• InChIKey: DQPFBICALAHPPE-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 99.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid?

The IUPAC name of 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid (CID 176667070) is 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid.

What is the SMILES notation for 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid?

The canonical SMILES for 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid is COCCCOC1=C(OC)N(C)C2C(=C1)OC(C(C)(C)C)c1cc(C(=O)O)c(=O)n(C3CC3)c12.

What is the InChIKey of 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid?

The InChIKey is DQPFBICALAHPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-25(2,3)21-15-12-16(24(29)30)22(28)27(14-8-9-14)19(15)20-17(34-21)13-18(23(32-6)26(20)4)33-11-7-10-31-5/h12-14,20-21H,7-11H2,1-6H3,(H,29,30).

What are the key properties of 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid?

9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid has a molecular weight of 474.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-14-cyclopropyl-4-methoxy-5-(3-methoxypropoxy)-3-methyl-13-oxo-8-oxa-3,14-diazatricyclo[8.4.0.02,7]tetradeca-1(10),4,6,11-tetraene-12-carboxylic acid is sourced from PubChem (CID 176667070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).